4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

C16H14IN3O3S2 — CID 127044999

IUPAC4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C16H14IN3O3S2/c17-11-3-6-14-13(9-11)15(21)20(16(24)19-14)8-7-10-1-4-12(5-2-10)25(18,22)23/h1-6,9H,7-8H2,(H,19,24)(H2,18,22,23)
InChIKeyUITUCGCVTPTKRK-UHFFFAOYSA-N
MW487.34 g/mol
LogP2.55
Rot. Bonds4

About 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 127044999) has the molecular formula C16H14IN3O3S2 and a molecular weight of 487.34 g/mol. Its IUPAC name is 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID127044999
Molecular FormulaC16H14IN3O3S2
Molecular Weight487.34 g/mol
Exact Mass486.95
IUPAC Name4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C16H14IN3O3S2/c17-11-3-6-14-13(9-11)15(21)20(16(24)19-14)8-7-10-1-4-12(5-2-10)25(18,22)23/h1-6,9H,7-8H2,(H,19,24)(H2,18,22,23)
InChIKeyUITUCGCVTPTKRK-UHFFFAOYSA-N
XLogP2.55
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 127044999) is 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(I)cc3c2=O)cc1.
What is the InChIKey of 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is UITUCGCVTPTKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O3S2/c17-11-3-6-14-13(9-11)15(21)20(16(24)19-14)8-7-10-1-4-12(5-2-10)25(18,22)23/h1-6,9H,7-8H2,(H,19,24)(H2,18,22,23).
What are the key properties of 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 487.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 127044999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).